(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

C21H22N6O3S — CID 42930552

IUPAC(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCn1cnnc1Sc1ccc(C(=O)n2cccc/c2=N\C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O3S/c1-25-14-22-24-21(25)31-18-11-10-15(13-17(18)27(29)30)20(28)26-12-6-5-9-19(26)23-16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3/b23-19+
InChIKeyZXSYTRHDLYPJLU-FCDQGJHFSA-N
MW438.51 g/mol
LogP3.60
Rot. Bonds5

About (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 42930552) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID42930552
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCn1cnnc1Sc1ccc(C(=O)n2cccc/c2=N\C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O3S/c1-25-14-22-24-21(25)31-18-11-10-15(13-17(18)27(29)30)20(28)26-12-6-5-9-19(26)23-16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3/b23-19+
InChIKeyZXSYTRHDLYPJLU-FCDQGJHFSA-N
XLogP3.60
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 120656235
(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 55452861
(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 16962964
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2112232
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55337758
N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46531671
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 46516961
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (CID 42930552) is (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is Cn1cnnc1Sc1ccc(C(=O)n2cccc/c2=N\C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is ZXSYTRHDLYPJLU-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-25-14-22-24-21(25)31-18-11-10-15(13-17(18)27(29)30)20(28)26-12-6-5-9-19(26)23-16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3/b23-19+.
What are the key properties of (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 438.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 42930552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).